1-[(3R)-3-[4-amino-3-(1-naphthyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one

CovInDB Inhibitor

CI004068

Name

1-[(3R)-3-[4-amino-3-(1-naphthyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one

Molecular Formula

C₂₃H₂₂N₆O

Molecular Weight

398.19 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

1-[(3R)-3-[4-amino-3-(1-naphthyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one

InChI

InChI=1S/C23H22N6O/c1-2-19(30)28-12-6-9-16(13-28)29-23-20(22(24)25-14-26-23)21(27-29)18-11-5-8-15-7-3-4-10-17(15)18/h2-5,7-8,10-11,14,16H,1,6,9,12-13H2,(H2,24,25,26)/t16-/m1/s1

InChI Key

WAJKANXMXJLTKT-MRXNPFEDSA-N

Canonical SMILES

C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc4ccccc34)c3c(N)ncnc32)C1

Cocrystal structures

6QG7

Molecular Weight

398.19 g/mol

Computed by RDKit

logP

3.02

Computed by ALOGPS

logS

-4.14

Computed by ALOGPS

Heavy Atom Count

30

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

3

Computed by RDKit

Topological Polar Surface Area

89.93 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.